MMsINC Database Search


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MMsINC code: MMs00456238

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCC1C(Oc1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-13-5-8-17(19)18(20)23-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5301 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.46524	SlogP: 2.75372	Reactive groups: 0

Topological Properties
Globularity: 0.0702438	Sterimol/B1: 2.93368	Sterimol/B2: 3.44079	Sterimol/B3: 5.42743
Sterimol/B4: 7.27049	Sterimol/L: 17.1418

Surface and Volume Properties
Accessible surface: 594.471	Positive charged surface: 338.021	Negative charged surface: 256.45	Volume: 318.875
Hydrophobic surface: 528.211	Hydrophilic surface: 66.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.